1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C14H27F3IN3O — CID 109468572

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCCOCC(F)(F)F)CCC1.I
InChIInChI=1S/C14H26F3N3O.HI/c1-3-13(6-4-7-13)10-20-12(18-2)19-8-5-9-21-11-14(15,16)17;/h3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyLWQNIYNQPDSHSZ-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.32
Rot. Bonds8

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 109468572) has the molecular formula C14H27F3IN3O and a molecular weight of 437.29 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID109468572
Molecular FormulaC14H27F3IN3O
Molecular Weight437.29 g/mol
Exact Mass437.12
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCCOCC(F)(F)F)CCC1.I
InChIInChI=1S/C14H26F3N3O.HI/c1-3-13(6-4-7-13)10-20-12(18-2)19-8-5-9-21-11-14(15,16)17;/h3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyLWQNIYNQPDSHSZ-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 109468572) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCC1(CN/C(=N/C)NCCCOCC(F)(F)F)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is LWQNIYNQPDSHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O.HI/c1-3-13(6-4-7-13)10-20-12(18-2)19-8-5-9-21-11-14(15,16)17;/h3-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 437.29 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109468572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).